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Version 1.4 Beta
Showing structure for Dihydroformononetin
14730796 -OEChem-05061921473D 34 36 0 1 0 0 0 0 0999 V2000 1.7992 1.9049 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.7328 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 -0.2438 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 0.0167 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.6471 0.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4274 1.6036 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.4089 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -0.6368 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -0.4847 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.7814 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 0.7327 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -0.1336 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.5858 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 0.9515 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 0.5134 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 -0.3527 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -1.4129 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -0.1465 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -0.0293 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0919 -0.8013 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.0761 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 1.2149 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 2.5544 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 1.1562 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -0.3990 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.5775 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 1.9363 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 0.7672 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -0.7786 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -2.2740 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -0.8452 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -1.8061 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -0.1324 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 -0.9031 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14730796 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 9 4 6 7 8 5 10 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 4 -0.53 5 0.2 6 0.28 7 -0.14 8 0.42 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 8 9 10 rings 6 7 11 12 15 16 19 rings 6 9 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 00E0C62C00000003 > <PUBCHEM_MMFF94_ENERGY> 66.7635 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.552 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17385720288350843849 11471102 20 18260832600751112472 12011746 2 17821449062277594118 12107183 9 17266677061595569139 12236239 1 18131353007615508513 12670546 56 17989205949379554297 13167823 11 18060702783833688295 13288520 33 17275386504216802721 13583140 156 16081375180385340008 13760787 5 18334585632839180912 13862211 1 18335981974595394090 14386348 63 17240205434657147593 14576447 43 18342734126376418726 14911166 2 18260269659456138976 15183329 4 18335692803195564261 15196674 1 18262802848426459688 15475509 35 15410336538696044150 15848702 151 18270968942238581750 17357779 13 17749102283886759293 17834072 33 18273494580904016885 1813 80 18340782446251082468 18222031 100 18341606010303179912 18681886 176 17917423263281290034 200 152 18412261727511643513 20028762 73 18200307724111741054 20612939 158 18335143136916775268 20645477 70 18188204304244002370 21033648 29 17603575352903444309 21267235 1 18202007646459970855 21285901 2 17677045750900730950 21641784 216 17749971955167699996 221357 26 18187638098932146557 22646028 1 18131632274878730833 2297311 6 16128664045613547185 23402539 116 18201722825329411136 23402655 69 18336826403102925564 23557571 272 15698010608396065297 23559900 14 18270675505841417921 23569943 247 17912940387558094278 2871803 45 18040997306745161360 29717793 49 18131351899587857981 335352 9 18335145306935062798 3411729 13 15912182391285407552 34797466 226 15984828190064608728 351380 3 17989202650939447639 4340502 62 15554446284857924678 465052 167 17989208169919662695 474 4 18127123310822150376 5104073 3 16773515590145043411 602551 16 15984811666570690094 9981440 41 17192052567521597912 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 12.61 1.46 1.09 3.88 0.02 -0.05 -2.87 3.59 -0.94 -0.03 1.13 -0.02 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 853.87 > <PUBCHEM_SHAPE_VOLUME> 208.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for Dihydroformononetin
